GENERAL INFO

Title: 000128805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.616536680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6044 -1.8075 -1.9591 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2550 -100.1620 -98.8391 -3.1478 -3.1519 3.7091

JOB |

Energies

Energy Value Units
SCF Done: -994.616574073 Eh
Zero-point correction 0.265521 Eh
Thermal correction to Energy 0.280590 Eh
Thermal correction to Enthalpy 0.281534 Eh
Thermal correction to Gibbs Free Energy 0.223588 Eh
Sum of electronic and zero-point Energies -994.351053 Eh
Sum of electronic and thermal Energies -994.335984 Eh
Sum of electronic and thermal Enthalpies -994.335040 Eh
Sum of electronic and thermal Free Energies -994.392986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3960 1.9513 1.8726 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3693 -99.9853 -99.2628 0.0588 5.1568 3.0339

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